N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide

C24H26N6O5S — CID 68704485

About N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide

N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide (PubChem CID 68704485) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 68704485
• Molecular Formula: C24H26N6O5S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.17
• IUPAC Name: N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)N(CC(O)CO)c1ccc(Nc2ncc3cnn(C4CCc5c(O)cccc54)c3n2)cc1
• InChI: InChI=1S/C24H26N6O5S/c1-36(34,35)29(13-18(32)14-31)17-7-5-16(6-8-17)27-24-25-11-15-12-26-30(23(15)28-24)21-10-9-20-19(21)3-2-4-22(20)33/h2-8,11-12,18,21,31-33H,9-10,13-14H2,1H3,(H,25,27,28)
• InChIKey: NPHXXNOMJZQHKT-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 153.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide?

The IUPAC name of N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide (CID 68704485) is N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide.

What is the SMILES notation for N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide?

The canonical SMILES for N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide is CS(=O)(=O)N(CC(O)CO)c1ccc(Nc2ncc3cnn(C4CCc5c(O)cccc54)c3n2)cc1.

What is the InChIKey of N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide?

The InChIKey is NPHXXNOMJZQHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5S/c1-36(34,35)29(13-18(32)14-31)17-7-5-16(6-8-17)27-24-25-11-15-12-26-30(23(15)28-24)21-10-9-20-19(21)3-2-4-22(20)33/h2-8,11-12,18,21,31-33H,9-10,13-14H2,1H3,(H,25,27,28).

What are the key properties of N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide?

N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide has a molecular weight of 510.58 g/mol, XLogP of 1.93, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 68704485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).